1JT1

FEZ-1 metallo-beta-lactamase from Legionella gormanii modelled with D-captopril

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR591
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2001-04-02
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	82.120, 76.775, 44.841
Unit cell angles	90.00, 110.21, 90.00

Refinement procedure

Resolution	38.080 - 1.780
Rwork	0.161
R-free	0.19100 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1sml
RMSD bond length	0.014 *
RMSD bond angle	1.590 *
Data reduction software	DENZO
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.258	1.880
High resolution limit [Å]	1.780	1.780
Rmerge	0.038 *	0.076 *
Total number of observations	74560 *
Number of reflections	46214 *
<I/σ(I)>	14.3	8.4
Completeness [%]	92.4	61
Redundancy	3.2	1.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	20 *	18% PEG MME5000, 0.2M ammonium sulfate, 0.1M HEPES 7.0, 0.010MM Zn chloride, 0.0108MM D-CAPTOPRIL, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293.15K
1	VAPOR DIFFUSION, HANGING DROP	6	20 *	18% PEG MME5000, 0.2M ammonium sulfate, 0.1M HEPES 7.0, 0.010MM Zn chloride, 0.0108MM D-CAPTOPRIL, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293.15K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10.5 (mg/ml)
2	1	drop	sodium cacodylate	15 (mM)	pH6.0
3	1	reservoir	PEG5000 MME	18 (%)
4	1	reservoir	ammonium sulfate	0.2 (M)
5	1	reservoir	HEPES	0.1 (M)	pH7.0
6	1	reservoir		0.1 (mM)
7	1	reservoir	D-captopril	36 (mM)